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PUBCHEM-ZINC06349994

 MMsINC code: MMs03679986
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)C(N)Cc1ccc(cc1)C)CC
InChI:   InChI=1/C12H17NO2/c1-3-15-12(14)11(13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.32057  SlogP: 1.42789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037653  Sterimol/B1: 2.62032  Sterimol/B2: 2.96768  Sterimol/B3: 3.03589
  Sterimol/B4: 5.36947  Sterimol/L: 15.2221 
 
 Surface and Volume Properties
  Accessible surface: 461.64  Positive charged surface: 303.913  Negative charged surface: 157.727  Volume: 219.25
  Hydrophobic surface: 359.242  Hydrophilic surface: 102.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03679987
PUBCHEM-ZINC06349994